(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate

C24H28F4N6O4 — CID 118061479

About (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate

(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 118061479) has the molecular formula C24H28F4N6O4 and a molecular weight of 540.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 118061479
• Molecular Formula: C24H28F4N6O4
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.21
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(OC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1)C(F)(F)F
• InChI: InChI=1S/C24H28F4N6O4/c1-23(2,24(26,27)28)38-22(37)32-8-6-16(7-9-32)30-21(36)33-10-11-34-17(13-33)18(20(29)35)19(31-34)14-4-3-5-15(25)12-14/h3-5,12,16H,6-11,13H2,1-2H3,(H2,29,35)(H,30,36)
• InChIKey: BGGWNSLHCLXLSU-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate (CID 118061479) is (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(OC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is BGGWNSLHCLXLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6O4/c1-23(2,24(26,27)28)38-22(37)32-8-6-16(7-9-32)30-21(36)33-10-11-34-17(13-33)18(20(29)35)19(31-34)14-4-3-5-15(25)12-14/h3-5,12,16H,6-11,13H2,1-2H3,(H2,29,35)(H,30,36).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 540.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118061479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).